12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

C39H34F4N6O4S — CID 142511717

About 12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (PubChem CID 142511717) has the molecular formula C39H34F4N6O4S and a molecular weight of 758.80 g/mol. Its IUPAC name is 12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

Molecular Properties

• Compound Name: 12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
• PubChem CID: 142511717
• Molecular Formula: C39H34F4N6O4S
• Molecular Weight: 758.80 g/mol
• Exact Mass: 758.23
• IUPAC Name: 12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
• SMILES: CC1(N2CC3(CCOCC3)C2)NC=CC=C1C(=O)Nc1ccc(C(=O)N2CCc3cc(C(=O)Nc4c(F)cc(F)cc4F)sc3-c3ncc(F)cc32)cc1
• InChI: InChI=1S/C39H34F4N6O4S/c1-38(48-20-39(21-48)9-13-53-14-10-39)27(3-2-11-45-38)35(50)46-26-6-4-22(5-7-26)37(52)49-12-8-23-15-31(54-34(23)33-30(49)18-25(41)19-44-33)36(51)47-32-28(42)16-24(40)17-29(32)43/h2-7,11,15-19,45H,8-10,12-14,20-21H2,1H3,(H,46,50)(H,47,51)
• InChIKey: QIPJDSCGZMJQLQ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.80
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?

The IUPAC name of 12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (CID 142511717) is 12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

What is the SMILES notation for 12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?

The canonical SMILES for 12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is CC1(N2CC3(CCOCC3)C2)NC=CC=C1C(=O)Nc1ccc(C(=O)N2CCc3cc(C(=O)Nc4c(F)cc(F)cc4F)sc3-c3ncc(F)cc32)cc1.

What is the InChIKey of 12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?

The InChIKey is QIPJDSCGZMJQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F4N6O4S/c1-38(48-20-39(21-48)9-13-53-14-10-39)27(3-2-11-45-38)35(50)46-26-6-4-22(5-7-26)37(52)49-12-8-23-15-31(54-34(23)33-30(49)18-25(41)19-44-33)36(51)47-32-28(42)16-24(40)17-29(32)43/h2-7,11,15-19,45H,8-10,12-14,20-21H2,1H3,(H,46,50)(H,47,51).

What are the key properties of 12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?

12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide has a molecular weight of 758.80 g/mol, XLogP of 6.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is sourced from PubChem (CID 142511717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).